1-[3-(8-methoxyquinolin-5-yl)-4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase ID: 738545
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(c2c3c(nccc3)c(cc2)OC)c(N2CCOCC2)ccc(c1)C(=O)C
• Canonical SMILES: COc1ccc(c2c1nccc2)c1cc(ccc1N1CCOCC1)C(=O)C
• InChI: InChI=1S/C22H22N2O3/c1-15(25)16-5-7-20(24-10-12-27-13-11-24)19(14-16)17-6-8-21(26-2)22-18(17)4-3-9-23-22/h3-9,14H,10-13H2,1-2H3
• InChIKey: DLYIYCMKJBVHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(8-methoxyquinolin-5-yl)-4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(8-methoxyquinolin-5-yl)-4-(morpholin-4-yl)phenyl]ethanone
• Synonyms: 1-[3-(8-methoxyquinolin-5-yl)-4-morpholin-4-ylphenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.501242
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0669794
• LogD (pH = 7.4): 3.0676372
• Log P: 3.0676455
• Molar Refractivity: 105.4846 cm^3
• Polarizability: 42.660606 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -3.9
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4